Maesopsin as MAO-A, MAO-B, and AChE Inhibitors and Investigation of Anti-Lung and Anti-Colon Cancer Effects with Molecular Docking, Binding Free Energy Calculation, and Dynamics Simulation Studies

Creating novel enzyme inhibitors and anti-cancer medications has been a major objective of medicinal chemistry in recent years. The study also examined the capacity of Maesopsin to inhibit the enzymes acetylcholinesterase, monoaminoksidaz A, and monoaminoksidaz B. The findings demonstrated that Maesopsin, with IC50 values of 10.42 µM for AChE, 34.07 µM for MAO-A, and 14.97 µM for MAO-B, was the most potent chemical against the designated enzymes. It should be noted that a natural substance more effectively inhibited certain enzymes. Moreover, colon, lung, and breast cancer cell lines were used to investigate the compound's anti-cancer qualities. Using a molecular docking analysis, the chemical actions of Maesopsin against AChE, MAO-A, and MAO-B were examined. The compound's anti-cancer properties were assessed using lung cancer cell lines, including SPC-A-1, SK-LU-1, and 95D. The chemical activities of maesopsin against AChE, MAO-A, and MAO-B were assessed by conducting the molecular docking study, MM/GBSA calculation, and Molecular Dynamics (MD) simulation. This compound's anti-cancer properties were evaluated using a variety of lung cancer cell lines, including SPC-A-1, SK-LU-1, and 95D, as well as colon cancer cell lines, including CL40, SW1417, LS1034, and SW480. Computational techniques were used to study maesopsin's chemical activity against several expressed surface receptor proteins, including the androgen receptor, progesterone receptor, estrogen receptor, CD47, and folate receptor. The findings demonstrated the interaction between atoms. The compound established strong connections with the enzymes and receptors. Maesopsin has the potential to inhibit the activity of these enzymes and impede the growth of cancer cells.